============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 2 1.040 -5.073 2.514 1.486 -99.200 -91.000 TRP6 2 1.020 -7.381 2.094 1.314 -99.200 -91.000 TYR 3 0.840 -4.913 5.670 2.307 -99.200 -91.000 PHE 4 1.000 -8.320 8.669 2.243 -99.200 -91.000 TYR 7 0.840 2.232 7.119 -0.034 -99.200 -91.000 TYR 8 0.840 3.005 -0.063 -2.885 -99.200 -91.000 TYR 12 0.840 0.184 -6.432 3.485 -99.200 -91.000 TYR 13 0.840 -1.554 2.868 5.548 -99.200 -91.000 TYR 16 0.840 -4.153 -3.781 10.540 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma6A28 LYS 1 HA -0.04 -0.04 0.06 -0.75 4.32 3.55 1ma6A28 LYS 1 HB2 0.01 0.02 0.02 -0.04 1.87 1.87 1ma6A28 LYS 1 HB3 -0.00 0.10 -0.19 -0.04 1.79 1.65 1ma6A28 LYS 1 HG2 0.02 -0.12 -0.19 -0.04 1.46 1.13 1ma6A28 LYS 1 HG3 0.02 -0.02 -0.10 -0.04 1.46 1.33 1ma6A28 LYS 1 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.62 1ma6A28 LYS 1 HD3 0.01 0.05 -0.05 -0.04 1.68 1.64 1ma6A28 LYS 1 HE2 0.02 0.09 -0.01 -0.04 2.99 3.05 1ma6A28 LYS 1 HE3 0.02 -0.06 -0.05 -0.04 2.99 2.86 1ma6A28 TRP 2 H 0.06 0.06 0.15 -0.55 7.97 7.70 1ma6A28 TRP 2 HA -0.17 0.12 0.41 -0.75 4.62 4.22 1ma6A28 TRP 2 HB2 -0.28 -0.08 0.19 -0.04 3.23 3.02 1ma6A28 TRP 2 HB3 -0.25 -0.05 0.28 -0.04 3.23 3.18 1ma6A28 TRP 2 HD1 -0.65 -0.02 0.10 -0.04 7.22 6.61 1ma6A28 TRP 2 HE1 -1.17 0.05 0.03 -0.04 10.20 9.07 1ma6A28 TRP 2 HE3 -0.16 0.12 -0.25 -0.04 7.59 7.26 1ma6A28 TRP 2 HZ2 0.01 0.03 -0.01 -0.04 7.44 7.43 1ma6A28 TRP 2 HZ3 -0.11 0.06 -0.07 -0.04 7.13 6.97 1ma6A28 TRP 2 HH2 -0.06 0.04 -0.03 -0.04 7.19 7.10 1ma6A28 TYR 3 H -0.75 -0.10 -0.01 -0.55 8.29 6.88 1ma6A28 TYR 3 HA -1.00 0.35 0.83 -0.75 4.56 4.00 1ma6A28 TYR 3 HB2 -2.14 0.03 0.16 -0.04 3.06 1.07 1ma6A28 TYR 3 HB3 -4.11 0.09 -0.01 -0.04 2.98 -1.10 1ma6A28 TYR 3 HD2 -0.41 0.09 -0.05 -0.04 7.15 6.74 1ma6A28 TYR 3 HE2 0.37 -0.05 0.07 -0.04 6.85 7.20 1ma6A28 PHE 4 H -1.58 0.07 0.09 -0.55 8.34 6.36 1ma6A28 PHE 4 HA -0.24 0.16 0.39 -0.75 4.62 4.18 1ma6A28 PHE 4 HB2 -0.52 -0.15 0.16 -0.04 3.15 2.60 1ma6A28 PHE 4 HB3 -0.27 0.09 0.06 -0.04 3.06 2.90 1ma6A28 PHE 4 HD2 -1.19 -0.03 0.08 -0.04 7.28 6.09 1ma6A28 PHE 4 HE2 -0.11 0.03 0.03 -0.04 7.38 7.28 1ma6A28 PHE 4 HZ -0.05 0.04 0.02 -0.04 7.32 7.29 1ma6A28 ARG 5 H -0.17 -0.00 0.03 -0.55 8.46 7.76 1ma6A28 ARG 5 HA 0.11 0.24 0.67 -0.75 4.34 4.60 1ma6A28 ARG 5 HB2 0.58 0.06 -0.02 -0.04 1.90 2.47 1ma6A28 ARG 5 HB3 0.15 0.08 0.07 -0.04 1.80 2.06 1ma6A28 ARG 5 HG2 0.20 -0.28 0.18 -0.04 1.67 1.72 1ma6A28 ARG 5 HG3 0.37 0.10 0.05 -0.04 1.67 2.14 1ma6A28 ARG 5 HD2 -0.04 0.09 0.03 -0.04 3.22 3.26 1ma6A28 ARG 5 HD3 -0.08 0.00 0.04 -0.04 3.22 3.14 1ma6A28 VAL 6 H 0.23 0.03 0.01 -0.55 8.24 7.97 1ma6A28 VAL 6 HA -0.24 -0.03 0.42 -0.75 4.13 3.52 1ma6A28 VAL 6 HB 0.05 -0.26 0.10 -0.04 2.12 1.97 1ma6A28 VAL 6 HG13 0.03 0.09 -0.96 -0.04 0.97 0.09 1ma6A28 VAL 6 HG23 -0.04 0.16 -0.04 -0.04 0.95 0.99 1ma6A28 TYR 7 H 0.04 1.23 0.24 -0.55 8.29 9.26 1ma6A28 TYR 7 HA 0.10 0.07 0.31 -0.75 4.56 4.29 1ma6A28 TYR 7 HB2 0.11 0.02 0.12 -0.04 3.06 3.26 1ma6A28 TYR 7 HB3 0.08 0.01 -0.01 -0.04 2.98 3.02 1ma6A28 TYR 7 HD2 0.13 0.01 -0.28 -0.04 7.15 6.97 1ma6A28 TYR 7 HE2 0.14 -0.05 -0.07 -0.04 6.85 6.83 1ma6A28 TYR 8 H -0.03 -0.05 -1.16 -0.55 8.29 6.49 1ma6A28 TYR 8 HA 0.07 0.10 0.53 -0.75 4.56 4.51 1ma6A28 TYR 8 HB2 0.13 0.13 0.03 -0.04 3.06 3.30 1ma6A28 TYR 8 HB3 0.04 0.11 -0.12 -0.04 2.98 2.98 1ma6A28 TYR 8 HD2 0.08 -0.07 -0.09 -0.04 7.15 7.02 1ma6A28 TYR 8 HE2 0.07 0.25 -0.30 -0.04 6.85 6.83 1ma6A28 ARG 9 H 0.32 0.21 0.05 -0.55 8.46 8.49 1ma6A28 ARG 9 HA -0.15 0.25 0.66 -0.75 4.34 4.35 1ma6A28 ARG 9 HB2 0.02 0.15 0.08 -0.04 1.90 2.11 1ma6A28 ARG 9 HB3 0.11 -0.05 0.18 -0.04 1.80 1.99 1ma6A28 ARG 9 HG2 0.04 -0.01 0.04 -0.04 1.67 1.70 1ma6A28 ARG 9 HG3 0.08 -0.04 0.16 -0.04 1.67 1.82 1ma6A28 ARG 9 HD2 -0.01 -0.06 -0.17 -0.04 3.22 2.94 1ma6A28 ARG 9 HD3 -0.06 0.06 -0.20 -0.04 3.22 2.97 1ma6A28 GLY 10 H -0.56 0.10 0.23 -0.55 8.43 7.66 1ma6A28 GLY 10 HA2 -0.22 0.02 0.25 -0.51 4.01 3.54 1ma6A28 GLY 10 HA3 -0.24 0.30 0.90 -0.51 4.01 4.45 1ma6A28 ILE 11 H -0.75 0.10 0.12 -0.55 8.25 7.17 1ma6A28 ILE 11 HA 0.41 0.14 0.34 -0.75 4.18 4.32 1ma6A28 ILE 11 HB 0.13 -0.29 0.18 -0.04 1.89 1.86 1ma6A28 ILE 11 HG12 -0.04 -0.06 0.27 -0.04 1.49 1.62 1ma6A28 ILE 11 HG13 0.34 -0.08 0.20 -0.04 1.21 1.62 1ma6A28 ILE 11 HG23 0.38 0.03 0.09 -0.04 0.93 1.40 1ma6A28 ILE 11 HD13 -0.17 0.01 0.27 -0.04 0.88 0.95 1ma6A28 TYR 12 H -0.12 0.02 -0.14 -0.55 8.29 7.50 1ma6A28 TYR 12 HA -0.21 -0.04 0.29 -0.75 4.56 3.85 1ma6A28 TYR 12 HB2 -0.01 0.17 -0.11 -0.04 3.06 3.06 1ma6A28 TYR 12 HB3 0.07 0.29 0.29 -0.04 2.98 3.58 1ma6A28 TYR 12 HD2 -0.04 0.04 0.06 -0.04 7.15 7.17 1ma6A28 TYR 12 HE2 -0.05 0.05 0.02 -0.04 6.85 6.83 1ma6A28 TYR 13 H 0.12 -0.05 -0.43 -0.55 8.29 7.38 1ma6A28 TYR 13 HA 0.07 0.22 0.51 -0.75 4.56 4.60 1ma6A28 TYR 13 HB2 0.12 0.09 0.04 -0.04 3.06 3.27 1ma6A28 TYR 13 HB3 0.14 0.02 0.04 -0.04 2.98 3.13 1ma6A28 TYR 13 HD2 0.11 0.02 -0.12 -0.04 7.15 7.12 1ma6A28 TYR 13 HE2 0.15 -0.01 -0.00 -0.04 6.85 6.94 1ma6A28 ARG 14 H -1.32 -0.02 0.00 -0.55 8.46 6.57 1ma6A28 ARG 14 HA -0.41 0.17 0.38 -0.75 4.34 3.73 1ma6A28 ARG 14 HB2 -1.16 -0.02 0.08 -0.04 1.90 0.76 1ma6A28 ARG 14 HB3 -1.20 -0.09 0.04 -0.04 1.80 0.51 1ma6A28 ARG 14 HG2 -0.13 0.08 0.08 -0.04 1.67 1.66 1ma6A28 ARG 14 HG3 -0.05 -0.02 0.00 -0.04 1.67 1.56 1ma6A28 ARG 14 HD2 -0.44 0.09 -0.45 -0.04 3.22 2.38 1ma6A28 ARG 14 HD3 -0.31 0.02 -0.08 -0.04 3.22 2.81 1ma6A28 ARG 15 H -0.58 -0.14 -0.74 -0.55 8.46 6.45 1ma6A28 ARG 15 HA -0.63 0.11 0.39 -0.75 4.34 3.45 1ma6A28 ARG 15 HB2 -1.02 0.03 0.05 -0.04 1.90 0.93 1ma6A28 ARG 15 HB3 -0.90 -0.02 -0.03 -0.04 1.80 0.80 1ma6A28 ARG 15 HG2 -0.37 0.03 0.01 -0.04 1.67 1.30 1ma6A28 ARG 15 HG3 -0.45 0.07 -0.01 -0.04 1.67 1.23 1ma6A28 ARG 15 HD2 -0.70 0.09 -0.18 -0.04 3.22 2.39 1ma6A28 ARG 15 HD3 -0.71 -0.23 -0.08 -0.04 3.22 2.15 1ma6A28 TYR 16 H -0.52 0.31 -0.10 -0.55 8.29 7.43 1ma6A28 TYR 16 HA -0.18 0.04 0.30 -0.75 4.56 3.97 1ma6A28 TYR 16 HB2 -0.06 -0.05 0.16 -0.04 3.06 3.06 1ma6A28 TYR 16 HB3 -0.10 0.12 -0.03 -0.04 2.98 2.93 1ma6A28 TYR 16 HD2 -0.14 -0.10 -0.30 -0.04 7.15 6.57 1ma6A28 TYR 16 HE2 -0.09 -0.05 0.02 -0.04 6.85 6.68 1ma6A28 ARG 17 H -0.52 -0.05 -0.49 -0.55 8.46 6.85 1ma6A28 ARG 17 HA -0.27 0.14 0.12 -0.75 4.34 3.59 1ma6A28 ARG 17 HB2 -0.02 -0.05 0.01 -0.04 1.90 1.80 1ma6A28 ARG 17 HB3 -0.01 0.01 0.03 -0.04 1.80 1.79 1ma6A28 ARG 17 HG2 -0.07 -0.02 -0.00 -0.04 1.67 1.54 1ma6A28 ARG 17 HG3 -0.16 0.04 0.00 -0.04 1.67 1.51 1ma6A28 ARG 17 HD2 -0.46 -0.11 -0.16 -0.04 3.22 2.44 1ma6A28 ARG 17 HD3 -0.23 -0.04 -0.03 -0.04 3.22 2.89